3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

C31H36F3N2O3S+ — CID 170313460

About 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 170313460) has the molecular formula C31H36F3N2O3S+ and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 170313460
• Molecular Formula: C31H36F3N2O3S+
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.24
• IUPAC Name: 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CC(C)=CCN(CC=C(C)C)c1ccc2cc(/C=C/c3cc[n+](CCCS(=O)(=O)O)cc3)ccc2c1C(F)(F)F
• InChI: InChI=1S/C31H35F3N2O3S/c1-23(2)12-19-36(20-13-24(3)4)29-11-9-27-22-26(8-10-28(27)30(29)31(32,33)34)7-6-25-14-17-35(18-15-25)16-5-21-40(37,38)39/h6-15,17-18,22H,5,16,19-21H2,1-4H3/p+1
• InChIKey: JBFOSNCXJMMAAF-UHFFFAOYSA-O
• XLogP: 7.33
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 170313460) is 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is CC(C)=CCN(CC=C(C)C)c1ccc2cc(/C=C/c3cc[n+](CCCS(=O)(=O)O)cc3)ccc2c1C(F)(F)F.

What is the InChIKey of 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is JBFOSNCXJMMAAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35F3N2O3S/c1-23(2)12-19-36(20-13-24(3)4)29-11-9-27-22-26(8-10-28(27)30(29)31(32,33)34)7-6-25-14-17-35(18-15-25)16-5-21-40(37,38)39/h6-15,17-18,22H,5,16,19-21H2,1-4H3/p+1.

What are the key properties of 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 573.70 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-[6-[bis(3-methylbut-2-enyl)amino]-5-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 170313460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).